GENERAL INFO

Title: 000195205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1408.75573903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5866 -3.9458 -0.1808 6.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5050 -178.8979 -167.3742 -2.0186 1.4509 -0.5909

JOB |

Energies

Energy Value Units
SCF Done: -1408.75572757 Eh
Zero-point correction 0.304174 Eh
Thermal correction to Energy 0.328282 Eh
Thermal correction to Enthalpy 0.329227 Eh
Thermal correction to Gibbs Free Energy 0.250686 Eh
Sum of electronic and zero-point Energies -1408.451554 Eh
Sum of electronic and thermal Energies -1408.427445 Eh
Sum of electronic and thermal Enthalpies -1408.426501 Eh
Sum of electronic and thermal Free Energies -1408.505042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6211 3.9000 -0.0562 6.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2176 -179.3992 -167.3738 -0.9661 -0.8569 0.1211

Report data Creative Commons License
This HTML file Creative Commons License